MMsINC Database Search


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MMsINC code: MMs03908291

Type: Neutral
Formula: C₁₀H₁₇N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)C)NCCN)C

InChI:

InChI=1/C10H16N6O2/c1-14-6-7(13-9(14)12-5-4-11)15(2)10(18)16(3)8(6)17/h4-5,11H2,1-3H3,(H,12,13,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.2434 kcal/mol

Physical Properties
Molecular Weight: 253.286 g/mol	logS: -0.7535	SlogP: -0.7892	Reactive groups: 0

Topological Properties
Globularity: 0.0207506	Sterimol/B1: 1.99439	Sterimol/B2: 2.51778	Sterimol/B3: 2.59429
Sterimol/B4: 7.72116	Sterimol/L: 14.9921

Surface and Volume Properties
Accessible surface: 476.285	Positive charged surface: 415.125	Negative charged surface: 61.1597	Volume: 236.125
Hydrophobic surface: 272.749	Hydrophilic surface: 203.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.