MMsINC Database Search


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MMsINC code: MMs02367993

Type: Neutral
Formula: C₁₄H₁₃N₇O₂

SMILES:

O(Cc1nc2c(nc(nc2N)N)nc1)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C14H13N7O2/c15-11-10-13(21-14(17)20-11)18-5-8(19-10)6-23-9-3-1-7(2-4-9)12(16)22/h1-5H,6H2,(H2,16,22)(H4,15,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2146 kcal/mol

Physical Properties
Molecular Weight: 311.305 g/mol	logS: -3.40208	SlogP: 0.5285	Reactive groups: 0

Topological Properties
Globularity: 0.00198137	Sterimol/B1: 2.37411	Sterimol/B2: 2.376	Sterimol/B3: 2.70522
Sterimol/B4: 6.16984	Sterimol/L: 18.7045

Surface and Volume Properties
Accessible surface: 541.958	Positive charged surface: 366.401	Negative charged surface: 175.557	Volume: 275.375
Hydrophobic surface: 204.835	Hydrophilic surface: 337.123

Pharmacophoric Properties
Hydrogen bond donors: 3	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.