MMsINC Database Search


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MMsINC code: MMs02820161

Type: Neutral
Formula: C₁₄H₁₄N₈O

SMILES:

O=C(N)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1

InChI:

InChI=1/C14H14N8O/c15-11-10-13(22-14(17)21-11)19-6-9(20-10)5-18-8-3-1-7(2-4-8)12(16)23/h1-4,6,18H,5H2,(H2,16,23)(H4,15,17,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6087 kcal/mol

Physical Properties
Molecular Weight: 310.321 g/mol	logS: -3.14816	SlogP: 0.5616	Reactive groups: 0

Topological Properties
Globularity: 0.0510823	Sterimol/B1: 2.41112	Sterimol/B2: 3.99287	Sterimol/B3: 4.6653
Sterimol/B4: 4.9667	Sterimol/L: 18.723

Surface and Volume Properties
Accessible surface: 544.668	Positive charged surface: 371.994	Negative charged surface: 172.674	Volume: 276.375
Hydrophobic surface: 198.041	Hydrophilic surface: 346.627

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.