MMsINC Database Search


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MMsINC code: MMs03435585

Type: Neutral
Formula: C₁₇H₂₁N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CC(=O)N)CNc1ccc(cc1)C)C

InChI:

InChI=1/C17H20N6O3/c1-10-4-6-11(7-5-10)19-8-13-20-15-14(23(13)9-12(18)24)16(25)22(3)17(26)21(15)2/h4-7,19H,8-9H2,1-3H3,(H2,18,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2702 kcal/mol

Physical Properties
Molecular Weight: 357.394 g/mol	logS: -2.8126	SlogP: 0.88262	Reactive groups: 0

Topological Properties
Globularity: 0.0570433	Sterimol/B1: 3.53158	Sterimol/B2: 3.64477	Sterimol/B3: 4.73584
Sterimol/B4: 6.13831	Sterimol/L: 17.8103

Surface and Volume Properties
Accessible surface: 608.654	Positive charged surface: 444.067	Negative charged surface: 164.587	Volume: 329.5
Hydrophobic surface: 402.184	Hydrophilic surface: 206.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.