MMsINC Database Search


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MMsINC code: MMs02082169

Type: Neutral
Formula: C₁₆H₁₇N₇

SMILES:

n1cnc2n(nnc2c1NCCn1c2c(cccc2)cc1)CC

InChI:

InChI=1/C16H17N7/c1-2-23-16-14(20-21-23)15(18-11-19-16)17-8-10-22-9-7-12-5-3-4-6-13(12)22/h3-7,9,11H,2,8,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2812 kcal/mol

Physical Properties
Molecular Weight: 307.361 g/mol	logS: -3.13121	SlogP: 2.8408	Reactive groups: 0

Topological Properties
Globularity: 0.053191	Sterimol/B1: 4.11649	Sterimol/B2: 4.14936	Sterimol/B3: 4.17366
Sterimol/B4: 5.11581	Sterimol/L: 18.2711

Surface and Volume Properties
Accessible surface: 574.525	Positive charged surface: 371.87	Negative charged surface: 196.788	Volume: 297.125
Hydrophobic surface: 402.062	Hydrophilic surface: 172.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.