MMsINC Database Search


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MMsINC code: MMs02030975

Type: Ionized
Formula: C₁₇H₂₅N₆O₂+

SMILES:

O=C1N(CC[NH+]2CCCCC2)C(=O)N(c2nc3n(c12)C=C(N3C)C)C

InChI:

InChI=1/C17H24N6O2/c1-12-11-23-13-14(18-16(23)19(12)2)20(3)17(25)22(15(13)24)10-9-21-7-5-4-6-8-21/h11H,4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2144 kcal/mol

Physical Properties
Molecular Weight: 345.427 g/mol	logS: -2.33945	SlogP: 0.232	Reactive groups: 0

Topological Properties
Globularity: 0.0352298	Sterimol/B1: 2.47921	Sterimol/B2: 3.10262	Sterimol/B3: 3.6495
Sterimol/B4: 8.52052	Sterimol/L: 17.9893

Surface and Volume Properties
Accessible surface: 609.052	Positive charged surface: 484.579	Negative charged surface: 124.473	Volume: 336
Hydrophobic surface: 489.837	Hydrophilic surface: 119.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02030974
IFLAB-ZINC04250919