MMsINC Database Search


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MMsINC code: MMs03288113

Type: Neutral
Formula: C₁₆H₁₇N₇O₃

SMILES:

O=C1N(C\C(=N\NC(=O)c2ccncc2)\C)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C16H17N7O3/c1-10(19-20-14(24)11-4-6-17-7-5-11)8-23-15(25)12-13(18-9-21(12)2)22(3)16(23)26/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)=47.8335 kcal/mol

Physical Properties
Molecular Weight: 355.358 g/mol	logS: -1.91606	SlogP: 0.9922	Reactive groups: 0

Topological Properties
Globularity: 0.0952771	Sterimol/B1: 2.40558	Sterimol/B2: 4.94498	Sterimol/B3: 5.20021
Sterimol/B4: 7.13324	Sterimol/L: 18.1196

Surface and Volume Properties
Accessible surface: 597.044	Positive charged surface: 433.185	Negative charged surface: 163.859	Volume: 319.25
Hydrophobic surface: 438.622	Hydrophilic surface: 158.422

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.