MMsINC Database Search


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MMsINC code: MMs03390807

Type: Neutral
Formula: C₁₆H₁₇N₇O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N\N=C(/C)\c1cccnc1)C

InChI:

InChI=1/C16H17N7O3/c1-10(11-5-4-6-17-7-11)19-20-12(24)8-23-9-18-14-13(23)15(25)22(3)16(26)21(14)2/h4-7,9H,8H2,1-3H3,(H,20,24)/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3254 kcal/mol

Physical Properties
Molecular Weight: 355.358 g/mol	logS: -1.91606	SlogP: 0.7267	Reactive groups: 0

Topological Properties
Globularity: 0.0958551	Sterimol/B1: 2.3566	Sterimol/B2: 3.98676	Sterimol/B3: 5.861
Sterimol/B4: 6.89257	Sterimol/L: 17.337

Surface and Volume Properties
Accessible surface: 600.571	Positive charged surface: 442.343	Negative charged surface: 158.228	Volume: 316.5
Hydrophobic surface: 446.016	Hydrophilic surface: 154.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.