MMsINC Database Search


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MMsINC code: MMs01771476

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1cnc2n(ncc2c1NCCc1ccccc1)C

InChI:

InChI=1/C14H15N5/c1-19-14-12(9-18-19)13(16-10-17-14)15-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8859 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.16606	SlogP: 2.37707	Reactive groups: 0

Topological Properties
Globularity: 0.0492391	Sterimol/B1: 3.6174	Sterimol/B2: 3.61862	Sterimol/B3: 4.26603
Sterimol/B4: 4.65952	Sterimol/L: 16.8923

Surface and Volume Properties
Accessible surface: 503.591	Positive charged surface: 369.665	Negative charged surface: 128.366	Volume: 253.875
Hydrophobic surface: 408.75	Hydrophilic surface: 94.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.