MMsINC Database Search


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MMsINC code: MMs00137356

Type: Neutral
Formula: C₁₁H₁₅N₅

SMILES:

[nH]1ncnc1NCc1ccc(N(C)C)cc1

InChI:

InChI=1/C11H15N5/c1-16(2)10-5-3-9(4-6-10)7-12-11-13-8-14-15-11/h3-6,8H,7H2,1-2H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0118 kcal/mol

Physical Properties
Molecular Weight: 217.276 g/mol	logS: -2.07689	SlogP: 1.7492	Reactive groups: 0

Topological Properties
Globularity: 0.0508867	Sterimol/B1: 2.35414	Sterimol/B2: 2.97277	Sterimol/B3: 3.22672
Sterimol/B4: 4.8921	Sterimol/L: 15.3381

Surface and Volume Properties
Accessible surface: 454.978	Positive charged surface: 349.078	Negative charged surface: 105.9	Volume: 218.375
Hydrophobic surface: 307.441	Hydrophilic surface: 147.537

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.