MMsINC Database Search


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MMsINC code: MMs00631542

Type: Neutral
Formula: C₁₄H₁₅N₇

SMILES:

[nH]1nc(nc1Nc1nc(cc(n1)C)C)-c1ccc(N)cc1

InChI:

InChI=1/C14H15N7/c1-8-7-9(2)17-13(16-8)19-14-18-12(20-21-14)10-3-5-11(15)6-4-10/h3-7H,15H2,1-2H3,(H2,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4944 kcal/mol

Physical Properties
Molecular Weight: 281.323 g/mol	logS: -4.74336	SlogP: 2.20434	Reactive groups: 0

Topological Properties
Globularity: 0.00403713	Sterimol/B1: 1.969	Sterimol/B2: 2.51228	Sterimol/B3: 2.51497
Sterimol/B4: 6.9739	Sterimol/L: 17.8634

Surface and Volume Properties
Accessible surface: 536.124	Positive charged surface: 350.164	Negative charged surface: 185.959	Volume: 267.75
Hydrophobic surface: 358.095	Hydrophilic surface: 178.029

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.