MMsINC Database Search


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MMsINC code: MMs01942412

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(NC(=O)N)c2)-c1ccc(cc1)C)C

InChI:

InChI=1/C16H17N5O3/c1-9-4-6-10(7-5-9)13-12-11(8-21(13)18-15(17)23)19(2)16(24)20(3)14(12)22/h4-8H,1-3H3,(H3,17,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.60675 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.16395	SlogP: 1.72752	Reactive groups: 0

Topological Properties
Globularity: 0.0365303	Sterimol/B1: 2.87668	Sterimol/B2: 2.95229	Sterimol/B3: 3.84165
Sterimol/B4: 8.99225	Sterimol/L: 14.4854

Surface and Volume Properties
Accessible surface: 549.458	Positive charged surface: 378.082	Negative charged surface: 171.377	Volume: 299.125
Hydrophobic surface: 357.614	Hydrophilic surface: 191.844

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