MMsINC Database Search


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MMsINC code: MMs02902776

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1ncccc1

InChI:

InChI=1/C14H15N5O/c20-13(12-4-1-2-5-15-12)18-8-10-19(11-9-18)14-16-6-3-7-17-14/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.908 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -1.69499	SlogP: 0.834	Reactive groups: 0

Topological Properties
Globularity: 0.0489899	Sterimol/B1: 2.1408	Sterimol/B2: 3.98192	Sterimol/B3: 4.28447
Sterimol/B4: 4.82952	Sterimol/L: 15.6499

Surface and Volume Properties
Accessible surface: 491.629	Positive charged surface: 380.578	Negative charged surface: 111.051	Volume: 255.125
Hydrophobic surface: 418.521	Hydrophilic surface: 73.108

Pharmacophoric Properties
Hydrogen bond donors: 0	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.